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Theoretical study on the complexation of the sodium cation with a hexaarylbenzene-based receptor

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Abstract

By means of theoretical calculations at density functional level, the complex structure of a hexaarylbenzene-based receptor with Na+ was derived. In the resulting complex having C 3 symmetry, the sodium cation synergistically interacts with the hydrophilic polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor via cation–π interaction.

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Acknowledgments

This work was supported by the Czech Ministry of Education, Youth, and Sports, projects MSM 4977751303 and MSM 6046137307. The computer time at the MetaCentrum (project MSM 6383917201), as well as at the Institute of Physics (computer Luna/Apollo), Academy of Sciences of the Czech Republic, is gratefully acknowledged also, R.R. thanks the National Science Foundation for financial support.

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Authors and Affiliations

  1. Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Sq. 2, 162 06, Prague 6, Czech Republic

    Petr Toman

  2. Faculty of Applied Sciences, University of West Bohemia, Pilsen, Czech Republic

    Emanuel Makrlík

  3. Department of Analytical Chemistry, Faculty of Chemical Engineering, Institute of Chemical Technology, Prague, Czech Republic

    Petr Vaňura

  4. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic

    Václav Kašička

  5. Department of Chemistry, Marquette University, Milwaukee, WI, USA

    Rajendra Rathore

Authors
  1. Petr Toman
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  2. Emanuel Makrlík
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  3. Petr Vaňura
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  4. Václav Kašička
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  5. Rajendra Rathore
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Corresponding author

Correspondence to Emanuel Makrlík.

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Toman, P., Makrlík, E., Vaňura, P. et al. Theoretical study on the complexation of the sodium cation with a hexaarylbenzene-based receptor. Monatsh Chem 141, 1309–1311 (2010). https://doi.org/10.1007/s00706-010-0400-7

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  • DOI: https://doi.org/10.1007/s00706-010-0400-7

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